ACCESSION: MSBNK-Eawag_Additional_Specs-ET200502
RECORD_TITLE: PRZ_M392b; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2016.03.01
AUTHORS: A. Roesch, E. Schymanski, J. Hollender, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
PUBLICATION: Rösch, A.; Anliker, S.; Hollender, J. How Biotransformation Influences Toxicokinetics of Azole Fungicides in the Aquatic Invertebrate Gammarus Pulex. Environmental Science & Technology 2016, 50 (13), 7175–88. DOI:10.1021/acs.est.6b01301
COMMENT: CONFIDENCE Transformation product, tentative ID (Level 3 structure)
COMMENT: INTERNAL_ID 2005
CH$NAME: PRZ_M392b
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C15H16Cl3N3O3
CH$EXACT_MASS: 391.0257
CH$SMILES: CCCN(CCOC1=C(Cl)C=C(Cl)C=C1Cl)C(=O)N1C=NC=C1O
CH$IUPAC: InChI=1S/C15H16Cl3N3O3/c1-2-3-20(15(23)21-9-19-8-13(21)22)4-5-24-14-11(17)6-10(16)7-12(14)18/h6-9,22H,2-5H2,1H3
CH$LINK: INCHIKEY
UYINZFVHZKRNQK-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID70891609
CH$LINK: PUBCHEM
CID:133052766
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters with guard column
AC$CHROMATOGRAPHY: FLOW_GRADIENT 87/13/0 at 0 min, 7/93/0 at 20 min, 0/0/100 at 20.2-26 min, 87/13/0 at 26.2 min, 87/13/0 at 32.3 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT C isopropanol
MS$FOCUSED_ION: BASE_PEAK 311.1852
MS$FOCUSED_ION: PRECURSOR_M/Z 392.033
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.9
PK$SPLASH: splash10-05fs-9754000000-f7fac75aad8ad928b9d5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0027 ClH4N+ 1 53.0027 0.32
65.0386 C5H5+ 1 65.0386 0.17
69.0701 C5H9+ 1 69.0699 2.71
70.0288 C3H4NO+ 1 70.0287 0.79
70.0652 C4H8N+ 1 70.0651 0.78
71.0856 C5H11+ 1 71.0855 0.61
72.089 H12N2O2+ 1 72.0893 -4.97
81.0699 C6H9+ 1 81.0699 0.12
83.0856 C6H11+ 1 83.0855 0.71
85.0887 C5H11N+ 1 85.0886 0.6
88.0393 C3H6NO2+ 1 88.0393 0.44
93.07 C7H9+ 1 93.0699 1.72
95.0491 C6H7O+ 1 95.0491 -0.63
95.0855 C7H11+ 1 95.0855 -0.16
97.0649 C6H9O+ 2 97.0648 0.87
98.0601 C5H8NO+ 2 98.06 0.56
99.0442 C5H7O2+ 2 99.0441 1.2
101.0598 C5H9O2+ 2 101.0597 0.83
106.0419 C4H9ClN+ 1 106.0418 1.26
107.0856 C8H11+ 1 107.0855 0.42
109.1011 C8H13+ 1 109.1012 -0.89
111.0804 C7H11O+ 2 111.0804 -0.15
112.1206 C3H16N2O2+ 1 112.1206 -0.29
113.0598 C6H9O2+ 2 113.0597 1.03
113.0836 C6H11NO+ 2 113.0835 0.71
115.0753 C6H11O2+ 2 115.0754 -0.37
121.1013 C9H13+ 1 121.1012 1.34
123.0803 C8H11O+ 1 123.0804 -1.33
123.1167 C9H15+ 1 123.1168 -0.97
125.0963 C8H13O+ 2 125.0961 1.42
133.1015 C10H13+ 1 133.1012 2.31
149.0235 C8H5O3+ 2 149.0233 1.07
166.0057 C5H8Cl2N2+ 3 166.0059 -1.13
167.034 C5H10ClNO3+ 1 167.0344 -2.29
173.9872 C7H6Cl2N+ 2 173.9872 0.29
174.9712 C7H5Cl2O+ 2 174.9712 0.14
179.1064 C11H15O2+ 1 179.1067 -1.3
194.9166 C6H2Cl3O+ 1 194.9166 0.24
201.982 C8H6Cl2NO+ 3 201.9821 -0.68
208.0523 C11H11ClNO+ 3 208.0524 -0.28
209.0604 C11H12ClNO+ 3 209.0602 0.83
220.9328 C8H4Cl3O+ 1 220.9322 2.56
222.9478 C8H6Cl3O+ 1 222.9479 -0.25
237.9588 C8H7Cl3NO+ 2 237.9588 0.14
239.9744 C8H9Cl3NO+ 2 239.9744 -0.17
244.0291 C11H12Cl2NO+ 3 244.029 0.22
245.037 C11H13Cl2NO+ 3 245.0369 0.61
248.9855 C11H5Cl2N3+ 3 248.9855 0.02
265.9537 C9H7Cl3NO2+ 2 265.9537 0.15
280.0058 C11H13Cl3NO+ 2 280.0057 0.13
283.9641 C9H9Cl3NO3+ 1 283.9643 -0.65
308.0006 C12H13Cl3NO2+ 2 308.0006 -0.06
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
53.0027 1787.2 3
65.0386 1425.7 2
69.0701 1966.7 3
70.0288 411196.9 695
70.0652 213969.5 361
71.0856 76808.6 129
72.089 22421.4 37
81.0699 2128.2 3
83.0856 5083.8 8
85.0887 89191.3 150
88.0393 8453.8 14
93.07 1898.8 3
95.0491 1276.5 2
95.0855 3157.8 5
97.0649 5735.7 9
98.0601 5407.7 9
99.0442 5335.4 9
101.0598 2706.7 4
106.0419 6615.2 11
107.0856 2428.2 4
109.1011 1406.3 2
111.0804 2015.3 3
112.1206 1487.2 2
113.0598 9558.4 16
113.0836 12562.9 21
115.0753 5419.7 9
121.1013 1818.6 3
123.0803 1615.9 2
123.1167 5358.1 9
125.0963 1916 3
133.1015 1799 3
149.0235 591025.9 999
166.0057 6503.4 10
167.034 48198.2 81
173.9872 6247.1 10
174.9712 25954 43
179.1064 1890.1 3
194.9166 22289.1 37
201.982 54047.5 91
208.0523 2079.4 3
209.0604 10564.6 17
220.9328 1663.2 2
222.9478 60411.3 102
237.9588 25239.2 42
239.9744 48494.4 81
244.0291 61640.1 104
245.037 20904.3 35
248.9855 1390.5 2
265.9537 164367.6 277
280.0058 85035.4 143
283.9641 15434.5 26
308.0006 430903 728
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